N-cyclopropyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 577474
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c12c(n(c(c1CC(=O)NC1CC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC1CC1
• InChI: InChI=1S/C19H28N2O2/c1-5-8-21-12(2)14(9-17(23)20-13-6-7-13)18-15(21)10-19(3,4)11-16(18)22/h13H,5-11H2,1-4H3,(H,20,23)
• InChIKey: UHPXZPDBCDKQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-cyclopropyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.713333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5347826
• LogD (pH = 7.4): 2.5347826
• Log P: 2.5347826
• 摩尔折射率: 92.6974 cm^3
• 极化性: 35.30154 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.06
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3